Stability of disclinations in carbon monolayer

被引：7

作者：

Azevedo, S ^{[1
]}

机构：

[1] Univ Estadual Feira de Santana, Dept Fis, Km 03,Br 116 Norte, BR-44031460 Feira De Santana, BA, Brazil

来源：

PHYSICS LETTERS A | 2005年 / 337卷 / 4-6期

关键词：

negative disclination; stability; saddle-like;

D O I：

10.1016/j.physleta.2005.02.010

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We apply first-principles calculations to study the stability of carbon structures with disclinations of angles 0 = +/- (pi)(3). Nanocones and saddle-like compounds are investigated. It is shown that a layer with negative disclination is more stable than its converse. We have also investigated the effect of introducting boron or nitrogen as substitutional impurity in carbon nanosaddles. Nitrogen, out and on the defect, is shown to increase the formation energy, while boron, on heptagon, lowers the energy for formation of the heptagonal defect. In addition, we have found that such structures display spin polarization. (c) 2005 Elsevier B.V. All rights reserved.

引用

页码：431 / 434

页数：4

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